Package rdkit :: Package Chem :: Module EnumerateStereoisomers :: Class StereoEnumerationOptions
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Class StereoEnumerationOptions

source code

object --+
         |
        StereoEnumerationOptions


- tryEmbedding: if set the process attempts to generate a standard RDKit distance geometry
  conformation for the stereisomer. If this fails, we assume that the stereoisomer is
  non-physical and don't return it. NOTE that this is computationally expensive and is
  just a heuristic that could result in stereoisomers being lost.

- onlyUnassigned: if set (the default), stereocenters which have specified stereochemistry
  will not be perturbed

- maxIsomers: the maximum number of isomers to yield, if the
  number of possible isomers is greater than maxIsomers, a
  random subset will be yielded. If 0, all isomers are
  yielded. Since every additional stereo center doubles the
  number of results (and execution time) it's important to
  keep an eye on this.

Instance Methods [hide private]
 
__init__(self, tryEmbedding=False, onlyUnassigned=True, maxIsomers=1024, rand=None)
x.__init__(...) initializes x; see help(type(x)) for signature
source code

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]
  maxIsomers
  onlyUnassigned
  rand
  tryEmbedding

Inherited from object: __class__

Method Details [hide private]

__init__(self, tryEmbedding=False, onlyUnassigned=True, maxIsomers=1024, rand=None)
(Constructor)

source code 
x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__
(inherited documentation)